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Research Output 1997 2019

2019
2 Citations (Scopus)

Collapsed carbon nanotubes: from nano to mesoscale via density functional theory-based tight-binding objective molecular modeling

Xu, H., Drozdov, G., Hourahine, B., Jin Gyu, P., Sweat, R., Frauenheim, T. & Dumitrică, T., 31 Mar 2019, In : Carbon. 143, p. 786-792 7 p.

Research output: Contribution to journalArticle

Carbon Nanotubes
Molecular modeling
Density functional theory
Carbon nanotubes
carbon nanotubes
Open Access
File
Light emission
Nanowires
light emission
polarity
nanowires

Scanning electron microscope as a flexible tool for investigating the properties of UV-emitting nitride semiconductor thin films

Trager-Cowan, C., Alasmari, A., Avis, W., Bruckbauer, J., Edwards, P. R., Hourahine, B., Kraeusel, S., Kusch, G., Johnston, R., Naresh-Kumar, G., Martin, R. W., Nouf-Allehiani, M., Pascal, E., Spasevski, L., Thomson, D., Vespucci, S., Parbrook, P. J., Smith, M. D., Enslin, J., Mehnke, F. & 16 othersKneissl, M., Kuhn, C., Wernicke, T., Hagedorn, S., Knauer, A., Kueller, V., Walde, S., Weyers, M., Coulon, P-M., Shields, P. A., Zhang, Y., Jiu, L., Gong, Y., Smith, R. M., Wang, T. & Winkelmann, A., 30 Oct 2019, In : Photonics Research. 7, 11, p. B73-B82 10 p.

Research output: Contribution to journalArticle

Open Access
File
Nitrides
nitrides
Electron microscopes
electron microscopes
Semiconductor materials
2018

DFTB+: Release 18.1

Hourahine, B. & Aradi, B., 1 Mar 2018

Research output: Non-textual formSoftware

Open Access
File
Feedback

Dislocation contrast in electron channelling contrast images as projections of strain-like components

Pascal, E., Hourahine, B., Naresh-Kumar, G., Mingard, K. & Trager-Cowan, C., 12 Jun 2018, In : Materials Today: Proceedings. 5, Issue 6, Part 3, p. 14652–14661 10 p.

Research output: Contribution to journalArticle

Open Access
File
image contrast
Diffraction
projection
Electrons
diffraction

Energy-weighted dynamical scattering simulations of electron diffraction modalites in the scanning electron microscope

Pascal, E., Singh, S., Callahan, P. G., Hourahine, B., Trager-Cowan, C. & De Graef, M., 30 Apr 2018, In : Ultramicroscopy. 187, p. 98-106 9 p.

Research output: Contribution to journalArticle

Open Access
File
Electron diffraction
Electron microscopes
electron diffraction
electron microscopes
Diffraction

Principal modes of Maxwell’s equations

Hourahine, B., McArthur, D. & Papoff, F., 3 Apr 2018, The Generalized Multipole Technique for Light Scattering. Wriedt, T. & Eremin, Y. (eds.). Berlin, 33 p. (Springer Series on Atomic, Optical, and Plasma Physics).

Research output: Chapter in Book/Report/Conference proceedingChapter

Maxwell equation
nanoparticles
geometry
Nanoparticles
Analytical Solution

Universal behavior in finite 2D kinetic ferromagnets

Denholm, J. & Hourahine, B., 25 Sep 2018, Ithaca, N.Y., 5 p.

Research output: Working paper

Open Access
File
kinetics
scaling
Ising model
quenching
2017
5 Citations (Scopus)

Coherent control of plasmons in nanoparticles with nonlocal response

McArthur, D., Hourahine, B. & Papoff, F., 1 Jan 2017, In : Optics Communications. 382, p. 258-265 8 p.

Research output: Contribution to journalArticle

Open Access
File
Plasmons
plasmons
Nanoparticles
Color centers
nanoparticles

dftbplus/dftbplus [DFTB+]: Release 17.1

Aradi, B. & Hourahine, B., 16 Jun 2017

Research output: Non-textual formSoftware

Open Access

Dynamical simulations of transmission Kikuchi diffraction (TKD) patterns

Pascal, E., Singh, S., Hourahine, B., Trager-Cowan, C. & De Graef, M., 4 Aug 2017, In : Microscopy and Microanalysis. 23, S1, p. 540-541 2 p.

Research output: Contribution to journalConference Contribution

Open Access
File
Electron diffraction
Diffraction patterns
diffraction patterns
Electrons
Mountings
4 Citations (Scopus)

Enhancing ultraviolet spontaneous emission with a designed quantum vacuum

McArthur, D., Hourahine, B. & Papoff, F., 20 Feb 2017, In : Optics Express. 25, 4, p. 4162-4179 18 p.

Research output: Contribution to journalArticle

Open Access
File
ultraviolet emission
spontaneous emission
decay rates
far fields
vacuum
6 Citations (Scopus)

Theory of SERS enhancement: general discussion

Graham, D., Goodacre, R., Arnolds, H., Masson, J-F., Schatz, G., Baumberg, J., Kim, D-H., Aizpurua, J., Lum, W., Silvestri, A., de Nijs, B., Xu, Y., Di Martino, G., Natan, M., Schlücker, S., Wuytens, P., Bruzas, I., Kuttner, C., Hardy, M., Chikkaraddy, R. & 22 othersMartín Sabanés, N., Delfino, I., Dawson, P., Gawinkowski, S., Bontempi, N., Mahajan, S., Reich, S., Hourahine, B., Bell, S., Królikowska, A., Porter, M., Keeler, A., Kamp, M., Fountain, A., Fasolato, C., Giorgis, F., Otero, J. C., Matricardi, C., Van Duyne, R., Lombardi, J., Deckert, V. & Velleman, L., 22 Nov 2017, In : Faraday Discussions. 205, p. 173-211 39 p.

Research output: Contribution to journalComment/debate

Charge transfer
Molecules
augmentation
Vibrational spectra
charge transfer
2016
24 Citations (Scopus)

Critical impact of Ehrlich-Schwöbel barrier on GaN surface morphology during homoepitaxial growth

Kaufmann, N. A. K., Lahourcade, L., Hourahine, B., Martin, D. & Grandjean, N., 1 Jan 2016, In : Journal of Crystal Growth. 433, p. 36-42 7 p.

Research output: Contribution to journalArticle

Open Access
File
Surface morphology
Vapor phase epitaxy
Molecular beam epitaxy
vapor phase epitaxy
surface roughness
6 Citations (Scopus)

Directional-dependent thickness and bending rigidity of phosphorene

Verma, D., Hourahine, B., Frauenheim, T., James, R. D. & Dumitrică, T., 13 Sep 2016, In : Physical Review B (Condensed Matter). 94, 12, 5 p., 121404(R).

Research output: Contribution to journalArticle

Open Access
File
Nanomechanics
Orthotropic plates
Graphite
rigidity
Rigidity
6 Citations (Scopus)
Open Access
File
Nitrides
nitrides
Imaging techniques
Thin films
Electrons
2015
7 Citations (Scopus)
Open Access
File
nanoparticles
radiation
absorbers
sensitivity
shift
1 Citation (Scopus)
Open Access
File
Multiphoton processes
Coherent Control
Nanospheres
Induced currents
Absorber
2014
15 Citations (Scopus)

Coincident electron channeling and cathodoluminescence studies of threading dislocations in GaN

Naresh-Kumar, G., Bruckbauer, J., Edwards, P. R., Kraeusel, S., Hourahine, B., Martin, R. W., Kappers, M. J., Moram, M. A., Lovelock, S., Oliver, R. A., Humphreys, C. J. & Trager-Cowan, C., Feb 2014, In : Microscopy and Microanalysis. 20, 1, p. 55-60 6 p.

Research output: Contribution to journalArticle

Open Access
File
Cathodoluminescence
cathodoluminescence
Dislocations (crystals)
Electrons
Imaging techniques

Electron channeling contrast imaging of defects in III-nitride semiconductors

Trager-Cowan, C., Naresh-Kumar, G., Allehiani, N., Kraeusel, S., Hourahine, B., Vespucci, S., Thomson, D., Bruckbauer, J., Kusch, G., Edwards, P. R., Martin, R. W., Mauder, C., Day, A. P., Winkelmann, A., Vilalta-Clemente, A., Wilkinson, A. J., Parbrook, P. J., Kappers, M. J., Moram, M. A., Oliver, R. A. & 6 othersHumphreys, C. J., Shields, P., Le Boulbar, E. D., Maneuski, D., O'Shea, V. & Mingard, K. P., Aug 2014, In : Microscopy and Microanalysis. 20, S3, p. 1024-1025 2 p.

Research output: Contribution to journalConference Contribution

Open Access
File
Open Access
File
near fields
nanoparticles
far fields
evaluation
excitation
5 Citations (Scopus)

Formation of helices in graphene nanoribbons under torsion

Nikiforov, I., Hourahine, B., Frauenheim, T. & Dumitrică, T., 4 Dec 2014, In : Journal of Physical Chemistry Letters. 5, 23, p. 4083–4087 5 p.

Research output: Contribution to journalArticle

Open Access
File
Nanoribbons
Carbon Nanotubes
Graphite
Torsional stress
Graphene
22 Citations (Scopus)

Plasmon modes in single gold nanodiscs

Imura, K., Ueno, K., Misawa, H., Okamoto, H., McArthur, D., Hourahine, B. & Papoff, F., 2014, In : Optics Express. 22, 10, p. 12189-12199 11 p.

Research output: Contribution to journalArticle

Open Access
File
gold
near fields
wavelengths
electromagnetism
microscopy
2013
12 Citations (Scopus)

Electron channeling contrast imaging studies of nonpolar nitrides using a scanning electron microscope

Naresh Kumar, G., Mauder, C., Wang, K. R., Kraeusel, S., Bruckbauer, J., Edwards, P. R., Hourahine, B., Kalisch, H., Vescan, A., Giesen, C., Heuken, M., Trampert, A., Day, A. P. & Trager-Cowan, C., 8 Apr 2013, In : Applied Physics Letters. 102, 14, 4 p., 142103.

Research output: Contribution to journalArticle

Open Access
File
crystal defects
nitrides
electron microscopes
scanning
electrons
5 Citations (Scopus)

Ewald summation on a helix: a route to self-consistent charge density-functional based tight-binding objective molecular dynamics

Nikiforov, I., Hourahine, B., Aradi, B., Frauenheim, T. & Dumitrică, T., 14 Sep 2013, In : Journal of Chemical Physics . 139, 9 p., 094110.

Research output: Contribution to journalArticle

Open Access
File
Zinc Oxide
Boron nitride
Charge density
Zinc oxide
helices
6 Citations (Scopus)

Optical control of scattering, absorption and lineshape in nanoparticles

Hourahine, B. & Papoff, F., 22 Aug 2013, In : Optics Express. 21, 17, p. 20322-20333 11 p.

Research output: Contribution to journalArticle

Open Access
File
optical control
nanoparticles
spectral sensitivity
scattering
spatial distribution
2012
5 Citations (Scopus)

Accurate light scattering for non spherical particles from Mie-type theory

Hourahine, B., Holms, K. & Papoff, F., 2012, 3rd Workshop on theory, modelling and computational methods for semiconductors (TMCSII). Bristol, 6 p. (Journal of Physics Conference Series ; vol. 367).

Research output: Chapter in Book/Report/Conference proceedingConference contribution book

light scattering
microparticles
Green's functions
nanoparticles
cross sections
1 Citation (Scopus)

Applications of electron channeling contrast imaging for characterizing nitride semiconductor thin films

Trager-Cowan, C., Gunasekar, N., Hourahine, B., Edwards, P., Bruckbauer, J., Martin, R., Mauder, C., Day, A., England, G., Winkelmann, A., Parbrook, P. & Wilkinson, A., 2012, In : Microscopy and Microanalysis. 18, S2, p. 684-685 2 p.

Research output: Contribution to journalConference Contribution

Semiconductors
Dislocations (crystals)
Nitrides
nitrides
Electrons
6 Citations (Scopus)

Defect evolution and interplay in n-type InN

Rauch, C., Tuomisto, F., Vilalta-Clemente, A., Lacroix, B., Ruterana, P., Kraeusel, S., Hourahine, B. & Schaff, W. J., 27 Feb 2012, In : Applied Physics Letters. 100, 9, 3 p., 091907.

Research output: Contribution to journalLetter

defects
positron annihilation
point defects
sublattices
buffers
2 Citations (Scopus)

Global search for stable screw dislocation cores in III-N semiconductors

Kraeusel, S. & Hourahine, B., Jan 2012, In : Physica Status Solidi A. 209, 1, p. 71-74 4 p.

Research output: Contribution to journalArticle

Screw dislocations
screw dislocations
Semiconductor materials
Defects
Dangling bonds
17 Citations (Scopus)

Imaging and identifying defects in nitride semiconductor thin films using a scanning electron microscope

Naresh-Kumar, G., Hourahine, B., Vilalta-Clemente, A., Ruterana, P., Gamarra, P., Lacam, C., Tordjman, M., Forte-Poisson, M. A. D., Parbrook, P. J., Day, A. P., England, G. & Trager-Cowan, C., Mar 2012, In : Physica Status Solidi A. 209, 3, p. 424-426 3 p.

Research output: Contribution to journalArticle

Nitrides
nitrides
Electron microscopes
electron microscopes
Semiconductor materials
33 Citations (Scopus)

Rapid nondestructive analysis of threading dislocations in wurtzite materials using the scanning electron microscope

Gunasekar, N., Hourahine, B., Edwards, P., Day, A. P., Winkelmann, A., Wilkinson, A. J., Parbrook, P. J., England, G. & Trager-Cowan, C., 30 Mar 2012, In : Physical Review Letters. 108, 13, 5 p., 135503.

Research output: Contribution to journalArticle

wurtzite
electron microscopes
scanning
electrons
screw dislocations
1 Citation (Scopus)

Simple models for InGaN alloys

Elfituri, F. & Hourahine, B., 2012, In : Physica Status Solidi A. 209, 79, 4 p., pssc.201100147.R1.

Research output: Contribution to journalArticle

Energy gap
Elastic constants
Electronic properties
Optoelectronic devices
Crystals
6 Citations (Scopus)
Open Access
File
optical resonance
Dimer
Dimers
Nanoparticles
dimers
2011
2 Citations (Scopus)

Excited multiplets of Eu in GaN

Hourahine, B., 2011, In : MRS Online Proceedings Library . 1290, p. 46-51 6 p.

Research output: Contribution to journalArticle

Open Access
File
fine structure
Impurities
Europium
Lanthanoid Series Elements
Gallium nitride
31 Citations (Scopus)

Geometrical Mie theory for resonances in nanoparticles of any shape

Papoff, F. & Hourahine, B., 24 Oct 2011, In : Optics Express. 19, 22, p. 21432-21444 13 p.

Research output: Contribution to journalArticle

Mie scattering
nanoparticles
optical resonance
Maxwell equation
gold
2010
6 Citations (Scopus)

DFTB+ and lanthanides

Hourahine, B., Aradi, B. & Frauenheim, T., 2010, In : Journal of Physics Conference Series. 242, 1, 6 p., 012005 .

Research output: Contribution to journalArticle

Open Access
File
impurities
Cartesian coordinates
nitrides
electrical properties
formalism
1 Citation (Scopus)

Theoretical modelling of rare Earth dopants in GaN

Jones, R. & Hourahine, B., 2010, Rare-Earth Doped III-Nitrides for Optoelectronic and Spintronic Applications. O'Donnell, K. & Dierolf, V. (eds.). Dordrecht, The Netherlands: Springer, p. 1-24 24 p. (Topics in Applied Physics; vol. 124).

Research output: Chapter in Book/Report/Conference proceedingChapter

rare earth elements
defects
excitons
traps
luminescence
2009
26 Citations (Scopus)
Open Access
File
nanoparticles
electromagnetic fields
boundary conditions
Maxwell equation
Green's functions
31 Citations (Scopus)

Luminescence of Eu ions in AlxGa1-xN across the entire alloy composition range

Wang, K., O'Donnell, K. P., Hourahine, B., Martin, R. W., Watson, I. M., Lorenz, K. & Alves, E., Sep 2009, In : Physical Review B. 80, 12, 6 p., 125206 .

Research output: Contribution to journalArticle

Luminescence
Photoluminescence
Ions
luminescence
shift
2008
3 Citations (Scopus)

Luminescence spectroscopy of Eu-implanted zincblende GaN

Roqan, I. S., O'Donnell, K. P., Trager-Cowan, C., Hourahine, B., Martin, R. W., Lorenz, K., Alves, E., As, D. J., Panfilova, M. & Watson, I. M., Jan 2008, In : Physica Status Solidi B. 245, 1, p. 170-173 4 p.

Research output: Contribution to journalArticle

zincblende
Luminescence
implantation
Photoluminescence
Spectroscopy
21 Citations (Scopus)

Theoretical study of rare earth point defects in GaN

Sanna, S., Hourahine, B., Frauenheim, T. & Gerstmann, U., May 2008, In : Physica Status Solidi C. 5, 6, p. 2358-2360 3 p.

Research output: Contribution to journalArticle

point defects
rare earth elements
structural influence coefficients
ions
defects
2007
13 Citations (Scopus)

An efficient LDA+U based tight binding approach

Sanna, S., Hourahine, B., Gallauner, T. & Frauenheim, T., 5 Jul 2007, In : Journal of Physical Chemistry A. 111, 26, p. 5665-5670 6 p.

Research output: Contribution to journalArticle

Discrete Fourier transforms
Rare earths
rare earth elements
Rare earth compounds
rare earth compounds
986 Citations (Scopus)

DFTB+, a sparse matrix-based implementation of the DFTB method

Aradi, B., Hourahine, B. & Frauenheim, T., 5 Jul 2007, In : Journal of Physical Chemistry A. 111, 26, p. 5678-5684 7 p.

Research output: Contribution to journalArticle

Algebra
algebra
modules
16 Citations (Scopus)

Efficient tight-binding approach for the study of strongly correlated systems

Sanna, S., Hourahine, B., Gerstmann, U. & Frauenheim, T., 30 Oct 2007, In : Physical Review B. 76, 15, 12 p., 155128.

Research output: Contribution to journalArticle

Open Access
File
wurtzite
Rare earths
Electrons
rare earth elements
Local density approximation
16 Citations (Scopus)

Initial steps toward automating the fitting of DFTB E-rep(r)

Knaup, J. M., Hourahine, B. & Frauenheim, T., 12 Jul 2007, In : Journal of Physical Chemistry A. 111, 26, p. 5637-5641 5 p.

Research output: Contribution to journalArticle

Genetic algorithms
genetic algorithms
27 Citations (Scopus)

Self-Interaction and Strong Correlation in DFTB

Hourahine, B., Sanna, S., Aradi, B., Kohler, C., Niehaus, T. & Frauenheim, T., 6 Jul 2007, In : Journal of Physical Chemistry A. 111, 26, p. 5671-5677 6 p.

Research output: Contribution to journalArticle

Ground state
Chemical potential
Density functional theory
Repair
Physics
45 Citations (Scopus)

Treatment of collinear and noncollinear electron spin within an approximate density functional based method

Kohler, C., Frauenheim, T., Hourahine, B., Seifert, G. & Sternberg, M., 5 Jul 2007, In : Journal of Physical Chemistry A. 111, 26, p. 5622-5629 8 p.

Research output: Contribution to journalArticle

electron spin
Iron
iron
Electrons
Dimers
2006
23 Citations (Scopus)

A theoretical study of erbium in GaN

Hourahine, B., Sanna, S., Aradi, B., Kohler, C. & Frauenheim, T., 1 Apr 2006, In : Physica B: Condensed Matter. 376-377, p. 512-515 4 p.

Research output: Contribution to journalArticle

Erbium
erbium
Luminescence
luminescence
Defects
4 Citations (Scopus)

Characterization of the blue emission of Tm/Er co-implanted GaN

Roqan, I., Trager-Cowan, C., Hourahine, B., Lorenz, K., Nogales, E., O'Donnell, K. P., Martin, R. W., Alves, E., Ruffenach, S. & Briot, O., Mar 2006, GaN, AIN, InN and Related Materials. Kuball, M., Mukai, T., Myers, T. H. & Redwing, J. M. (eds.). Warrendale, p. 599-604 5 p. (Materials Research Society Symposium Proceedings; vol. 892).

Research output: Chapter in Book/Report/Conference proceedingConference contribution book

Open Access
File
Cathodoluminescence
cathodoluminescence
Tin
tin
Photoluminescence